Crystallography Open Database

Information card for entry 1569460

Preview

Coordinates	1569460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 B2 Cu3 F8 N12 O
Calculated formula	C18 H22 B2 Cu3 F8 N12 O
SMILES	[Cu]123([F][B]4(F)[F][Cu]5([OH]1[Cu]([F]4)([F][B](F)(F)F)([n]1n3ccc1)([n]1n5ccc1)[n]1[nH]ccc1)(n1[n]2ccc1)[n]1[nH]ccc1)[n]1[nH]ccc1
Title of publication	Spin Frustrated Pyrazolato Triangular CuII Complex: Structure and Magnetic Properties, an Overview
Authors of publication	Cañón-Mancisidor, Walter; Hermosilla-Ibáñez, Patricio; Spodine, Evgenia; Paredes-García, Verónica; Gómez-García, Carlos J.; Venegas-Yazigi, Diego
Journal of publication	Magnetochemistry
Year of publication	2023
Journal volume	9
Journal issue	6
Pages of publication	155
a	16.4768 ± 0.0017 Å
b	10.4768 ± 0.0004 Å
c	17.6691 ± 0.001 Å
α	90°
β	107.092 ± 0.009°
γ	90°
Cell volume	2915.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
285019 (current)	2023-07-06	cif/ Adding structures of 1569460 via cif-deposit CGI script.	1569460.cif